Structure of PDB 8yp3 Chain A Binding Site BS01

Receptor Information
>8yp3 Chain A (length=471) Species: 7108 (Spodoptera frugiperda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDSIFENLNSHGQGHLLKYWPDLSEKERAQLLNDLKKIDFAEVNELFRRA
NDTSKVIQEKVEDLKPIPDSHYEAVPNLSNEKILEYENIGLREISDGKVG
VLLLAGGQATRLGFGHPKGMYDVGLPSRKTLFQIQAERIVRVQQMAAEKY
GKEGKITWYIMTSEHTRGPTADYFRSHNYFGLNEEDIVYFEQGTLPCFDF
EGKIFLDEKYHVSSAPDGNGGLYRALKNQGVLDDIAKRGVEHLHAHSVDN
ILIKVADPVFIGYCKSKNADCAAKVVQKSTPSEAVGVVCRVNGHYKVVEY
SELTDEAAESRTADGRLTFSAGNICNHYFSSEFLTKICNFESKLKLHVAK
KKIPYVDHEGVRQKPTEPNGIKMEKFIFDVFEFAENFICLEVARDVEFSA
LKNNDAAKKDCPSTAREDLLRLHRKYVREAGGIVEDNIDVEISPLLSYGG
ENLTDLVSGEVFTISPYHLKS
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain8yp3 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8yp3 Structure and Inhibition of Insect UDP- N -acetylglucosamine Pyrophosphorylase: A Key Enzyme in the Hexosamine Biosynthesis Pathway.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L113 G115 G116 Q201 G227 N228 S256 V257 V294 G295 E308 Y309 N332 F387 K411
Binding residue
(residue number reindexed from 1)		L104 G106 G107 Q192 G218 N219 S247 V248 V285 G286 E299 Y300 N323 F378 K402
Annotation score3
External links